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PmPu2S3

Alexandria ALEX

Alex-ID: agm005650182 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PmPu2S3
Alex-ID
agm005650182
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
269.50
ų
Cell a
3.9696
Å
Cell b
3.9696
Å
Cell c
19.7490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu2S3
Pm
2.00 · 16.7%
Pu
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-2.1763
eV/atom
Corrected total energy
-117.7091
eV
Raw total energy
-113.7283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.4151
Total magnetisation
22.2017
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

PmPu2S3

Computed at

2023-08-25 04:04:57.526988

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005650182).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005650182
data_agm005650182
_cell_length_a     3.96957
_cell_length_b     3.96957
_cell_length_c     19.74904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       269.50314
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.00000 0.00000 0.25000 1.00000
  Pm2 Pm 0.00000 0.00000 0.75000 1.00000
  Pu1 Pu 0.33333 0.66667 0.91720 1.00000
  Pu2 Pu 0.66667 0.33333 0.08280 1.00000
  Pu3 Pu 0.66667 0.33333 0.41720 1.00000
  Pu4 Pu 0.33333 0.66667 0.58280 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.33333 0.66667 0.16211 1.00000
  S3 S 0.33333 0.66667 0.33789 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.66667 0.33333 0.66211 1.00000
  S6 S 0.66667 0.33333 0.83789 1.00000
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